2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

C23H20BrFN4O6S — CID 118617035

About 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 118617035) has the molecular formula C23H20BrFN4O6S and a molecular weight of 579.40 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 118617035
• Molecular Formula: C23H20BrFN4O6S
• Molecular Weight: 579.40 g/mol
• Exact Mass: 578.03
• IUPAC Name: 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Br)c3)cn2c1=O
• InChI: InChI=1S/C23H20BrFN4O6S/c1-33-7-8-35-19-12-26-21-6-3-14(13-29(21)23(19)30)15-9-18(22(34-2)27-11-15)28-36(31,32)20-5-4-16(25)10-17(20)24/h3-6,9-13,28H,7-8H2,1-2H3
• InChIKey: NMNPGGQOIPWZFY-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.40
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (CID 118617035) is 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Br)c3)cn2c1=O.

What is the InChIKey of 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is NMNPGGQOIPWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O6S/c1-33-7-8-35-19-12-26-21-6-3-14(13-29(21)23(19)30)15-9-18(22(34-2)27-11-15)28-36(31,32)20-5-4-16(25)10-17(20)24/h3-6,9-13,28H,7-8H2,1-2H3.

What are the key properties of 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 579.40 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118617035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).